diff options
Diffstat (limited to 'paper/data/median-correlation.csv')
| -rw-r--r-- | paper/data/median-correlation.csv | 208 |
1 files changed, 104 insertions, 104 deletions
diff --git a/paper/data/median-correlation.csv b/paper/data/median-correlation.csv index 889453d..e83961d 100644 --- a/paper/data/median-correlation.csv +++ b/paper/data/median-correlation.csv @@ -1,121 +1,121 @@ SMILES,mazzatorta,swiss -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,0.22661523159035935 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,0.23816840526513422 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,0.04157699893895499 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.005451835179110433,0.008508644649457775 -CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.22939978025412716 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.08272375649019124 -CNC(=O)Oc1cccc2c1cccc2,0.1878529324240324,0.2991731924668564 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.034848813981213346 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,0.05590140200157206 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,0.00013496580117055152 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N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.10391366164191661,0.09203781459712614 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,0.17867678986550448 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.9419645496713847,0.5651787298028309 -CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,0.014357399945172603 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,0.08332310268057162 CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,0.14653013191720715 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.6631652440985374,0.08430066662269543 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.1697708869122168,0.061250674376451514 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05203825886364726,0.05161859628615915 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.13747135609511818 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,0.5473855891134007 +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,0.11151045388522976 Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,0.011395676083924233 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,0.3034972489425892 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152148673385627,0.05706818624978773 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,0.08196801536106943 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,0.009886227162529472 -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.056718974985359355 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.08469772512288609 -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,0.05166319030658296 +CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.04636428436773443 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.034848813981213346 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,0.05350296944357954 CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,0.13731668655832788 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.21976935578028234,0.06424027322808253 -OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,0.0947069010825298 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,0.01932390597300771 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.0035601567181414275 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,0.004681695305160139 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.31203800675365617 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03400568081866287,0.20067507097305953 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,0.060497742776698574 +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,0.03634528529867737 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,0.0038990829980641837 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,1.6952764753748983 +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.1560686482307559,0.14982590230152565 Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,0.15801924849469393 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,0.045407278177700156 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.4553054263341003 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,0.006820319575237628 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,0.062106180868884746 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,0.27357274077439286 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,0.005601648122412352 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,0.023779877474022784 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,0.06773123883198195 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,0.4315900691721648 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,0.015481963173347177 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,0.0002764719511333511 -CCCSP(=O)(SCCC)OCC,0.011141416681473747,0.006065882533527741 -OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,1.2637552440957067 -CCSCSP(=S)(OCC)OCC,0.0006144925612602997,0.0006144925475253195 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,0.0636200517424888 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,0.004149211896481245 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,0.1242747128033579 +Cc1cccc2c1n1cnnc1s2,0.16381576159162972,0.1373938645607217 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,0.08430066662269543 +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.13747135609511818 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.1697708869122168,0.06904967382858089 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,0.3034972489425892 +CN1CN(C)CSC1=S,0.18486987933542975,0.027422365728598172 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,0.24799169923196304 +CNC(=O)Oc1cccc2c1cccc2,0.1878529324240324,0.2991731924668564 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,0.2098341392275743 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,0.22201922216305578 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.21976935578028234,0.06424027322808253 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.22010285589875195,0.041269285481015994 +CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.22939978025412716 +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,0.39446112244793224 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,0.9318343693812976 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,0.0186990521567307 +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,0.05492821614526029 +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,0.04432099700732809 COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,1.3076226134187396 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,0.4315900691721648 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.4553054263341003 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.44864352207850955,0.4774244272684517 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,0.06546156290207059 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,0.07465930346752149 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.6205388929259232,0.2603236331298995 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.31203800675365617 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.9419645496713847,0.5651787298028309 +ClCCP(=O)(O)O,1.0381053884590363,0.9066120392542251 +CC(OC(=O)Nc1cccc(c1)Cl)C,3.510237115113031,0.14040948460452124 +OC(=O)CNCP(=O)(O)O,5.914602135360638,5.559726007239 |